3-[(3S,4R)-1-(2,3-dihydro-1H-inden-2-yl)-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]-N-(2-hydroxyethyl)-N-propylpropanamide

• ChemBase编号: 656755
• 分子式: C32H45FN4O2
• 平均质量: 536.7237032
• 单一同位素质量: 536.35265492
• SMILES: N1(C2Cc3c(C2)cccc3)C[C@@H]([C@H](N2CCN(c3c(F)cccc3)CC2)CC1)CCC(=O)N(CCO)CCC
• Canonical SMILES: CCCN(C(=O)CC[C@H]1CN(CC[C@H]1N1CCN(CC1)c1ccccc1F)C1Cc2c(C1)cccc2)CCO
• InChI: InChI=1S/C32H45FN4O2/c1-2-14-36(20-21-38)32(39)12-11-27-24-37(28-22-25-7-3-4-8-26(25)23-28)15-13-30(27)34-16-18-35(19-17-34)31-10-6-5-9-29(31)33/h3-10,27-28,30,38H,2,11-24H2,1H3/t27-,30+/m0/s1
• InChIKey: MBGZYWFOXIKSEX-BHBYDHKZSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3S,4R)-1-(2,3-dihydro-1H-inden-2-yl)-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]-N-(2-hydroxyethyl)-N-propylpropanamide
• IUPAC传统名: 3-[(3S,4R)-1-(2,3-dihydro-1H-inden-2-yl)-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]-N-(2-hydroxyethyl)-N-propylpropanamide
• 别名: 3-{(3S*,4R*)-1-(2,3-dihydro-1H-inden-2-yl)-4-[4-(2-fluorophenyl)-1-piperazinyl]-3-piperidinyl}-N-(2-hydroxyethyl)-N-propylpropanamide

理论计算性质

JChem

• Acid pKa: 15.574263
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.32409692
• LogD (pH = 7.4): 1.758724
• Log P: 4.0885644
• 摩尔折射率: 157.0159 cm^3
• 极化性: 60.08449 Å^3
• 极化表面积: 50.26 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.41
• LOG S: -4.72
• 极化表面积: 50.26 Å^2
• 可自由旋转的化学键: 8